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Molecule
Chloro(Cyclopentadienyl)Bis(Triphenylphosphine)Ruthenium
CAS: 32993-05-8 · C41H35ClP2Ru
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32993-05-8
- Molecular Formula
- C41H35ClP2Ru
- Molecular Mass
- 726.20 g/mol
Identifiers
CAS Registry Number
32993-05-8
SMILES
[Cl-].[Ru+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
QHMOWPJARYQHOB-UHFFFAOYSA-M
InChI
InChI=1S/2C18H15P.C5H5.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1
Names and Synonyms
- Chloro(Cyclopentadienyl)Bis(Triphenylphosphine)Ruthenium Common Name
- Ruthenium, chloro(η5-2,4-cyclopentadien-1-yl)bis(triphenylphosphine)- Synonym
- Ruthenium, chloro-π-cyclopentadienylbis(triphenylphosphine)- Synonym
- Chloro(η5-2,4-cyclopentadien-1-yl)bis(triphenylphosphine)ruthenium Synonym
- Chloro-π-cyclopentadienylbis(triphenylphosphine)ruthenium Synonym
- Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium Synonym
- Chloro(η5-cyclopentadienyl)bis(triphenylphosphine)ruthenium Synonym
- Bis(triphenylphosphine)cyclopentadienylruthenium chloride Synonym
- η5-Cyclopentadienylbis(triphenylphosphine)ruthenium chloride Synonym
- Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium(II) Synonym
- Cyclopentadienylbis(triphenylphosphine)ruthenium chloride Synonym
- Chloro(η-cyclopentadienyl)bis(triphenylphosphine)ruthenium Synonym
- Bis(triphenylphosphine)(chloro)cyclopentadienylruthenium Synonym
- Bis(triphenylphosphine)(cyclopentadiene)ruthenium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 726.20 g/mol | CAS Common Chemistry |
| 726.2020000000002 g/mol | RDKit | |
| 726.202 g/mol | RDKit | |
| 732.247 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ru+2]1234([CH]=5[CH]4=[CH]3[CH-]2[CH]51)([P](C=6C=CC=CC6)(C=7C=CC=CC7)C=8C=CC=CC8)[P](C=9C=CC=CC9)(C=%10C=CC=CC%10)C=%11C=CC=CC%11 | CAS Common Chemistry |
| InChI | InChI=1S/2C18H15P.C5H5.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QHMOWPJARYQHOB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Chloro(η5-cyclopentadienyl)bis(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.296600000000005 | RDKit |
| 5.2966 | RDKit | |
| Molar Refractivity | 192.33099999999948 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 726.09460136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 726.20 g/mol. Edit any field — others recompute live.
